Chemoinformaics analysis of Tenacissoside B
Molecular Weight | 995.166 | nRot | 14 |
Heavy Atom Molecular Weight | 916.542 | nRig | 45 |
Exact Molecular Weight | 994.514 | nRing | 8 |
Solubility: LogS | -3.857 | nHRing | 4 |
Solubility: LogP | 2.201 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 148 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 70 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 51 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 152.418 |
nHD | 5 | BPOL | 99.9501 |
QED | 0.073 |
Synth | 7.452 |
Natural Product Likeliness | 2.473 |
NR-PPAR-gamma | 0.084 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.997 |
HIA | 0.578 |
CACO-2 | -5.231 |
MDCK | 0.000176378 |
BBB | 0.024 |
PPB | 0.568642 |
VDSS | 0.471 |
FU | 0.0823938 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.831 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.904 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.474 |
CYP3a4-sub | 0.835 |
CL | 4.785 |
T12 | 0.016 |
hERG | 0.489 |
Ames | 0.095 |
ROA | 0.992 |
SkinSen | 0.012 |
Carcinogencity | 0.023 |
EI | 0.002 |
Respiratory | 0.803 |
NR-Aromatase | 0.846 |
Antiviral | Yes |
Prediction | 0.832555 |